N-((S)-1-(((2R,3S)-2-(aminomethyl)-6-((2-methoxyethoxy)methoxy)-2,3-dihydrobenzofuran-3-yl)(4-bromobenzyl)amino)-1-oxo-3-phenylpropan-2-yl)benzamide

ID: ALA5271207

Chembl Id: CHEMBL5271207

Max Phase: Preclinical

Molecular Formula: C36H38BrN3O6

Molecular Weight: 688.62

Names and Identifiers

Canonical SMILES:  COCCOCOc1ccc2c(c1)O[C@H](CN)[C@H]2N(Cc1ccc(Br)cc1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C36H38BrN3O6/c1-43-18-19-44-24-45-29-16-17-30-32(21-29)46-33(22-38)34(30)40(23-26-12-14-28(37)15-13-26)36(42)31(20-25-8-4-2-5-9-25)39-35(41)27-10-6-3-7-11-27/h2-17,21,31,33-34H,18-20,22-24,38H2,1H3,(H,39,41)/t31-,33+,34-/m0/s1

Standard InChI Key:  NUPXNNVRTSEHSR-IGOOQNSHSA-N

Alternative Forms

1. Parent:

   

   ALA5271207

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 688.62

Molecular Weight (Monoisotopic): 687.1944

AlogP: 5.28

#Rotatable Bonds: 15

Polar Surface Area: 112.35

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.86

CX LogP: 5.46

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: -0.37

References

1. Pogmore JP, Uehling D, Andrews DW..  (2021)  Pharmacological Targeting of Executioner Proteins: Controlling Life and Death.,  64  (9.0): [PMID:33939407] [10.1021/acs.jmedchem.0c02200]

Source

Source(1):

• Scientific Literature